UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-[[(2S,6R)-2,6-dimethylpiperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 3.09 -40.67 2 6 1 67 294.404 2 ↓
Hi High (pH 8-9.5) 0.16 1.74 -15.02 1 6 0 63 293.396 2 ↓
Lo Low (pH 4.5-6) 0.16 3.49 -81.85 3 6 2 68 295.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-[[(2S,6S)-2,6-dimethylpiperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 3.08 -48.38 2 6 1 67 294.404 2 ↓
Hi High (pH 8-9.5) 0.16 1.92 -14.19 1 6 0 63 293.396 2 ↓
Lo Low (pH 4.5-6) 0.16 3.49 -85.77 3 6 2 68 295.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-[[(2R,6R)-2,6-dimethylpiperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 3.07 -48.77 2 6 1 67 294.404 2 ↓
Hi High (pH 8-9.5) 0.16 1.9 -14.34 1 6 0 63 293.396 2 ↓
Lo Low (pH 4.5-6) 0.16 3.48 -86.08 3 6 2 68 295.412 2 ↓

Parameters Provided:

ring.id = 286061
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 286061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=286061&filter.purchasability=annotated

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